Information card for entry 2221348

Structure parameters

• Common name: nicotinamide 2,2,2-trifluoroethanol(2/1)
• Chemical name: nicotinamide‒2,2,2-trifluoroethanol (2/1)
• Formula: C14 H15 F3 N4 O3
• Calculated formula: C14 H15 F3 N4 O3
• Title of publication: Nicotinamide‒2,2,2-trifluoroethanol (2/1)
• Authors of publication: Bardin, Julie; Kennedy, Alan R.; Wong, Li Ven; Johnston, Blair F.; Florence, Alastair J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o727 - o728
• a: 5.0472 ± 0.0003 Å
• b: 11.293 ± 0.0007 Å
• c: 15.0877 ± 0.001 Å
• α: 107.002 ± 0.003°
• β: 96.636 ± 0.003°
• γ: 95.753 ± 0.003°
• Cell volume: 808.7 ± 0.09 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes